Journal
JOURNAL OF MEDICINAL CHEMISTRY
Volume 54, Issue 21, Pages 7503-7522Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jm200471r
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Funding
- Foundation for Research Science and Technology of New Zealand [LINX0205, LINX03007]
- Auckland Centre for Molecular Biodiscovery
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Studies of 17 analoges of 3 (SJA6017) in an in silico calpain model are reconciled to measured IC50 values against ovine calpain. The studies validate the potential of the model and criteria established for inhibition as a tool to select structures for synthesis to test as calpain inhibitors. Using this screening methodology of virtual libraries led us to synthesize several inhibitors including macrocycle 33, which in vitro sheep eye lens culture experiments showed to substantially slow pacification.
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